REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gk4_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKILVTSGG TSEAIDSVRS ITNHSTGHLG KIITETLLSA GYEVCLITTK DATA SEQUENCE RALKPEPHPN LSIREITNTK DLLIEXQERV QDYQVLIHSX AVSDYTPVYX DATA SEQUENCE TGLEEVQASS NLKEFLSKQN HQAKISSTDE VQVLFLKKTP KIISLVKEWN DATA SEQUENCE PTIHLIGFKL LVDVTEDHLV DIARKSLIKN QADLIIANDL TQISADQHRA DATA SEQUENCE IFVEKNQLQT VQTKEEIAEL LLEKIQAYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.561 177.584 -0.038 0.000 1.274 0 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 0 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 3 I N 3.030 123.813 120.570 0.354 0.000 2.378 3 I HA 0.335 4.489 4.170 -0.026 0.000 0.291 3 I C -0.524 175.638 176.117 0.074 0.000 0.992 3 I CA -0.857 60.566 61.300 0.205 0.000 1.154 3 I CB 1.087 39.119 38.000 0.053 0.000 1.315 3 I HN 0.487 nan 8.210 nan 0.000 0.448 4 L N 7.984 129.155 121.223 -0.087 0.000 2.295 4 L HA 0.612 4.937 4.340 -0.026 0.000 0.285 4 L C -0.541 176.253 176.870 -0.127 0.000 1.035 4 L CA -0.167 54.462 54.840 -0.351 0.000 0.806 4 L CB 1.521 43.289 42.059 -0.484 0.000 1.214 4 L HN 0.340 nan 8.230 nan 0.000 0.426 5 V N 3.061 122.907 119.914 -0.114 0.000 2.735 5 V HA 0.682 4.786 4.120 -0.026 0.000 0.310 5 V C -0.113 175.966 176.094 -0.025 0.000 1.061 5 V CA -0.447 61.833 62.300 -0.033 0.000 0.913 5 V CB 2.174 33.982 31.823 -0.026 0.000 1.005 5 V HN 0.871 nan 8.190 nan 0.000 0.428 6 T N 0.471 115.041 114.554 0.027 0.000 2.885 6 T HA 0.877 5.211 4.350 -0.026 0.000 0.285 6 T C -0.343 174.333 174.700 -0.041 0.000 1.019 6 T CA -0.353 61.765 62.100 0.030 0.000 1.010 6 T CB 1.829 70.802 68.868 0.174 0.000 1.022 6 T HN 1.099 nan 8.240 nan 0.000 0.466 7 S N 0.911 116.581 115.700 -0.050 0.000 2.625 7 S HA 0.932 5.387 4.470 -0.026 0.000 0.271 7 S C 0.381 174.945 174.600 -0.061 0.000 1.161 7 S CA -0.031 58.115 58.200 -0.090 0.000 0.820 7 S CB 1.159 64.311 63.200 -0.079 0.000 1.137 7 S HN 2.455 nan 8.310 nan 0.000 0.470 8 G N 0.015 108.773 108.800 -0.069 0.000 2.466 8 G HA2 0.414 4.359 3.960 -0.026 0.000 0.218 8 G HA3 0.414 4.359 3.960 -0.026 0.000 0.218 8 G C 0.009 174.884 174.900 -0.041 0.000 1.237 8 G CA -0.119 44.960 45.100 -0.036 0.000 0.954 8 G HN 2.308 nan 8.290 nan 0.000 0.580 9 G N -1.030 107.758 108.800 -0.020 0.000 2.759 9 G HA2 0.835 4.779 3.960 -0.026 0.000 0.297 9 G HA3 0.835 4.779 3.960 -0.026 0.000 0.297 9 G C -0.212 174.684 174.900 -0.007 0.000 1.434 9 G CA 1.066 46.152 45.100 -0.024 0.000 0.980 9 G HN 1.894 nan 8.290 nan 0.000 0.531 10 T N -1.336 113.216 114.554 -0.003 0.000 2.868 10 T HA 0.631 4.965 4.350 -0.026 0.000 0.292 10 T C 0.331 175.035 174.700 0.007 0.000 1.028 10 T CA -0.372 61.733 62.100 0.008 0.000 1.059 10 T CB 1.709 70.587 68.868 0.017 0.000 0.991 10 T HN 0.951 nan 8.240 nan 0.000 0.531 11 S N 0.959 116.668 115.700 0.014 0.000 2.733 11 S HA 0.341 4.796 4.470 -0.026 0.000 0.294 11 S C -1.200 173.413 174.600 0.021 0.000 1.149 11 S CA -0.772 57.439 58.200 0.017 0.000 1.034 11 S CB 0.635 63.845 63.200 0.017 0.000 1.015 11 S HN 0.672 nan 8.310 nan 0.000 0.486 12 E N 2.950 123.165 120.200 0.026 0.000 2.109 12 E HA 0.427 4.762 4.350 -0.026 0.000 0.278 12 E C -0.036 176.582 176.600 0.030 0.000 0.954 12 E CA -0.460 55.959 56.400 0.032 0.000 0.779 12 E CB 1.597 31.323 29.700 0.043 0.000 1.093 12 E HN 0.717 nan 8.360 nan 0.000 0.401 13 A N 3.975 126.813 122.820 0.029 0.000 2.520 13 A HA 0.150 4.454 4.320 -0.026 0.000 0.245 13 A C 1.028 178.628 177.584 0.027 0.000 1.072 13 A CA 0.027 52.080 52.037 0.025 0.000 0.761 13 A CB 0.073 19.088 19.000 0.025 0.000 1.004 13 A HN 0.751 nan 8.150 nan 0.000 0.499 14 I N 0.433 121.013 120.570 0.018 0.000 2.556 14 I HA 0.098 4.252 4.170 -0.026 0.000 0.251 14 I C 0.751 176.874 176.117 0.009 0.000 1.105 14 I CA 1.157 62.464 61.300 0.012 0.000 1.436 14 I CB 0.022 38.020 38.000 -0.002 0.000 1.139 14 I HN 0.936 nan 8.210 nan 0.000 0.438 15 D N -2.397 118.007 120.400 0.008 0.000 3.158 15 D HA 0.153 4.778 4.640 -0.026 0.000 0.314 15 D C 0.468 176.775 176.300 0.011 0.000 1.308 15 D CA -0.350 53.655 54.000 0.008 0.000 1.001 15 D CB 0.358 41.157 40.800 -0.002 0.000 1.389 15 D HN -0.272 nan 8.370 nan 0.000 0.595 16 S N -1.236 114.470 115.700 0.010 0.000 2.489 16 S HA 0.063 4.518 4.470 -0.026 0.000 0.228 16 S C 1.543 176.148 174.600 0.008 0.000 0.995 16 S CA 0.556 58.762 58.200 0.011 0.000 0.934 16 S CB -0.023 63.183 63.200 0.011 0.000 0.771 16 S HN 0.370 nan 8.310 nan 0.000 0.522 17 V N 0.332 120.249 119.914 0.005 0.000 3.151 17 V HA 0.221 4.326 4.120 -0.026 0.000 0.241 17 V C 0.711 176.807 176.094 0.004 0.000 1.173 17 V CA 0.355 62.657 62.300 0.003 0.000 1.154 17 V CB 0.088 31.911 31.823 0.001 0.000 0.898 17 V HN 0.208 nan 8.190 nan 0.000 0.473 18 R N 0.156 120.657 120.500 0.002 0.000 2.486 18 R HA 0.698 5.022 4.340 -0.026 0.000 0.286 18 R C -0.708 175.595 176.300 0.006 0.000 0.999 18 R CA 0.050 56.151 56.100 0.002 0.000 0.993 18 R CB 1.714 32.011 30.300 -0.005 0.000 1.084 18 R HN 0.238 nan 8.270 nan 0.000 0.487 19 S N 1.281 116.987 115.700 0.009 0.000 2.595 19 S HA 0.456 4.910 4.470 -0.026 0.000 0.281 19 S C -0.957 173.652 174.600 0.015 0.000 1.117 19 S CA -0.756 57.452 58.200 0.014 0.000 0.873 19 S CB 1.845 65.055 63.200 0.017 0.000 1.108 19 S HN 0.543 nan 8.310 nan 0.000 0.477 20 I N 2.074 122.654 120.570 0.018 0.000 2.336 20 I HA 0.518 4.672 4.170 -0.026 0.000 0.292 20 I C -0.993 175.134 176.117 0.018 0.000 0.991 20 I CA 0.254 61.565 61.300 0.018 0.000 1.227 20 I CB 0.942 38.953 38.000 0.018 0.000 1.366 20 I HN 0.481 nan 8.210 nan 0.000 0.466 21 T N 5.496 120.059 114.554 0.014 0.000 2.861 21 T HA 0.346 4.681 4.350 -0.026 0.000 0.287 21 T C -0.540 174.134 174.700 -0.043 0.000 1.003 21 T CA -0.590 61.514 62.100 0.007 0.000 0.977 21 T CB 1.103 69.991 68.868 0.034 0.000 0.996 21 T HN 0.474 nan 8.240 nan 0.000 0.448 22 N N 2.347 121.004 118.700 -0.071 0.000 2.401 22 N HA 0.183 4.907 4.740 -0.026 0.000 0.255 22 N C 0.726 176.156 175.510 -0.133 0.000 1.110 22 N CA -0.358 52.588 53.050 -0.173 0.000 0.949 22 N CB 0.481 38.902 38.487 -0.109 0.000 1.110 22 N HN 0.670 nan 8.380 nan 0.000 0.490 23 H N -0.485 118.584 119.070 -0.001 0.000 2.543 23 H HA 0.167 4.707 4.556 -0.027 0.000 0.269 23 H C 0.458 175.780 175.328 -0.010 0.000 1.005 23 H CA -0.527 55.517 56.048 -0.005 0.000 1.146 23 H CB -0.384 29.375 29.762 -0.005 0.000 1.353 23 H HN 0.268 nan 8.280 nan 0.000 0.595 24 S N 1.277 117.049 115.700 0.119 0.000 2.626 24 S HA -0.055 4.399 4.470 -0.026 0.000 0.303 24 S C 1.430 176.062 174.600 0.053 0.000 1.256 24 S CA 0.367 58.617 58.200 0.085 0.000 1.069 24 S CB 0.133 63.334 63.200 0.000 0.000 0.807 24 S HN 0.716 nan 8.310 nan 0.000 0.500 25 T N 2.062 116.647 114.554 0.050 0.000 3.129 25 T HA 0.328 4.662 4.350 -0.026 0.000 0.251 25 T C 1.409 176.127 174.700 0.031 0.000 1.117 25 T CA 0.368 62.487 62.100 0.031 0.000 1.034 25 T CB -0.532 68.346 68.868 0.016 0.000 0.968 25 T HN 1.648 nan 8.240 nan 0.000 0.526 26 G N 1.453 110.264 108.800 0.018 0.000 2.225 26 G HA2 -0.371 3.574 3.960 -0.026 0.000 0.267 26 G HA3 -0.371 3.574 3.960 -0.026 0.000 0.267 26 G C 0.481 175.407 174.900 0.044 0.000 1.024 26 G CA 0.696 45.789 45.100 -0.011 0.000 0.784 26 G HN 0.730 nan 8.290 nan 0.000 0.507 27 H N -1.082 117.968 119.070 -0.033 0.000 2.353 27 H HA -0.128 4.411 4.556 -0.028 0.000 0.298 27 H C 2.635 177.944 175.328 -0.032 0.000 1.103 27 H CA 1.644 57.682 56.048 -0.017 0.000 1.293 27 H CB 0.158 29.925 29.762 0.008 0.000 1.372 27 H HN 0.478 nan 8.280 nan 0.000 0.501 28 L N 0.729 121.890 121.223 -0.103 0.000 2.056 28 L HA -0.020 4.304 4.340 -0.026 0.000 0.207 28 L C 2.689 179.454 176.870 -0.176 0.000 1.078 28 L CA 1.888 56.602 54.840 -0.210 0.000 0.749 28 L CB -1.061 40.864 42.059 -0.223 0.000 0.901 28 L HN 0.351 nan 8.230 nan 0.000 0.433 29 G N -0.575 108.124 108.800 -0.168 0.000 2.469 29 G HA2 -0.390 3.554 3.960 -0.026 0.000 0.219 29 G HA3 -0.390 3.554 3.960 -0.026 0.000 0.219 29 G C 1.716 176.578 174.900 -0.064 0.000 1.150 29 G CA 1.046 46.072 45.100 -0.124 0.000 0.763 29 G HN 0.483 nan 8.290 nan 0.000 0.561 30 K N 0.126 120.504 120.400 -0.036 0.000 2.026 30 K HA -0.014 4.290 4.320 -0.026 0.000 0.208 30 K C 2.487 179.074 176.600 -0.022 0.000 1.048 30 K CA 1.220 57.507 56.287 0.000 0.000 0.929 30 K CB -0.274 32.269 32.500 0.072 0.000 0.713 30 K HN 0.388 nan 8.250 nan 0.000 0.439 31 I N 0.884 121.408 120.570 -0.078 0.000 2.315 31 I HA -0.251 3.904 4.170 -0.026 0.000 0.248 31 I C 2.247 178.337 176.117 -0.045 0.000 1.117 31 I CA 0.956 62.208 61.300 -0.081 0.000 1.404 31 I CB -0.175 37.724 38.000 -0.167 0.000 1.071 31 I HN 0.184 nan 8.210 nan 0.000 0.419 32 I N 0.411 120.955 120.570 -0.044 0.000 2.179 32 I HA -0.291 3.863 4.170 -0.026 0.000 0.242 32 I C 2.559 178.670 176.117 -0.010 0.000 1.088 32 I CA 1.621 62.914 61.300 -0.011 0.000 1.357 32 I CB -0.565 37.441 38.000 0.009 0.000 1.051 32 I HN 0.230 nan 8.210 nan 0.000 0.409 33 T N 0.101 114.644 114.554 -0.017 0.000 2.708 33 T HA -0.194 4.141 4.350 -0.026 0.000 0.266 33 T C 1.737 176.424 174.700 -0.022 0.000 1.037 33 T CA 1.485 63.574 62.100 -0.018 0.000 1.146 33 T CB -0.314 68.543 68.868 -0.017 0.000 0.865 33 T HN 0.402 nan 8.240 nan 0.000 0.435 34 E N 0.576 120.768 120.200 -0.014 0.000 2.097 34 E HA -0.143 4.191 4.350 -0.026 0.000 0.196 34 E C 2.453 179.052 176.600 -0.002 0.000 1.000 34 E CA 1.584 57.979 56.400 -0.009 0.000 0.804 34 E CB -0.313 29.394 29.700 0.012 0.000 0.740 34 E HN 0.405 nan 8.360 nan 0.000 0.454 35 T N 1.422 115.980 114.554 0.008 0.000 2.708 35 T HA -0.134 4.200 4.350 -0.026 0.000 0.266 35 T C 1.960 176.693 174.700 0.055 0.000 1.037 35 T CA 0.937 63.053 62.100 0.027 0.000 1.146 35 T CB -0.199 68.683 68.868 0.022 0.000 0.865 35 T HN 0.080 nan 8.240 nan 0.000 0.435 36 L N 0.248 121.499 121.223 0.046 0.000 2.056 36 L HA -0.005 4.319 4.340 -0.026 0.000 0.207 36 L C 2.505 179.466 176.870 0.152 0.000 1.078 36 L CA 1.007 55.917 54.840 0.116 0.000 0.749 36 L CB -0.619 41.451 42.059 0.018 0.000 0.901 36 L HN 0.225 nan 8.230 nan 0.000 0.433 37 L N -0.941 120.275 121.223 -0.012 0.000 2.017 37 L HA -0.234 4.090 4.340 -0.026 0.000 0.208 37 L C 2.880 179.687 176.870 -0.105 0.000 1.073 37 L CA 1.420 56.137 54.840 -0.205 0.000 0.745 37 L CB -0.582 41.167 42.059 -0.518 0.000 0.894 37 L HN 0.258 nan 8.230 nan 0.000 0.432 38 S N -0.195 115.496 115.700 -0.015 0.000 2.383 38 S HA -0.194 4.261 4.470 -0.026 0.000 0.229 38 S C 1.861 176.503 174.600 0.070 0.000 1.030 38 S CA 1.343 59.576 58.200 0.055 0.000 1.002 38 S CB -0.124 63.108 63.200 0.054 0.000 0.829 38 S HN 0.448 nan 8.310 nan 0.000 0.467 39 A N -0.621 122.257 122.820 0.097 0.000 2.238 39 A HA 0.505 4.810 4.320 -0.026 0.000 0.208 39 A C 1.553 179.135 177.584 -0.004 0.000 1.177 39 A CA 0.862 52.959 52.037 0.100 0.000 0.804 39 A CB -0.914 18.214 19.000 0.214 0.000 0.823 39 A HN 1.370 nan 8.150 nan 0.000 0.482 40 G N -2.425 106.372 108.800 -0.005 0.000 2.159 40 G HA2 -0.252 3.693 3.960 -0.026 0.000 0.227 40 G HA3 -0.252 3.693 3.960 -0.026 0.000 0.227 40 G C -0.052 174.748 174.900 -0.166 0.000 0.986 40 G CA 0.022 45.072 45.100 -0.083 0.000 0.651 40 G HN 0.398 nan 8.290 nan 0.000 0.523 41 Y N 0.902 121.213 120.300 0.018 0.000 2.336 41 Y HA 0.465 4.995 4.550 -0.033 0.000 0.331 41 Y C 0.983 176.897 175.900 0.022 0.000 1.211 41 Y CA 0.012 58.126 58.100 0.024 0.000 1.346 41 Y CB 0.743 39.228 38.460 0.041 0.000 1.271 41 Y HN 0.250 nan 8.280 nan 0.000 0.538 42 E N 2.215 122.540 120.200 0.208 0.000 2.259 42 E HA 0.426 4.760 4.350 -0.026 0.000 0.281 42 E C -1.618 175.107 176.600 0.209 0.000 1.037 42 E CA -0.349 56.153 56.400 0.170 0.000 0.854 42 E CB 0.630 30.412 29.700 0.136 0.000 1.051 42 E HN 0.417 nan 8.360 nan 0.000 0.409 43 V N 4.989 124.995 119.914 0.154 0.000 2.656 43 V HA 0.253 4.357 4.120 -0.026 0.000 0.307 43 V C -0.536 175.609 176.094 0.086 0.000 1.051 43 V CA -1.052 61.316 62.300 0.113 0.000 0.893 43 V CB 1.587 33.436 31.823 0.044 0.000 0.999 43 V HN 0.876 nan 8.190 nan 0.000 0.426 44 C N 6.996 126.296 119.300 -0.000 0.000 2.281 44 C HA 0.773 5.217 4.460 -0.026 0.000 0.323 44 C C -0.524 174.386 174.990 -0.134 0.000 1.270 44 C CA -0.590 58.379 59.018 -0.083 0.000 1.559 44 C CB 0.012 27.614 27.740 -0.231 0.000 2.239 44 C HN 0.837 nan 8.230 nan 0.000 0.488 45 L N 8.195 129.379 121.223 -0.065 0.000 2.265 45 L HA 0.648 4.972 4.340 -0.026 0.000 0.289 45 L C -0.421 176.417 176.870 -0.053 0.000 1.033 45 L CA -0.093 54.714 54.840 -0.056 0.000 0.814 45 L CB 0.861 42.905 42.059 -0.025 0.000 1.203 45 L HN 0.651 nan 8.230 nan 0.000 0.423 46 I N 5.252 125.787 120.570 -0.058 0.000 2.307 46 I HA 0.397 4.552 4.170 -0.026 0.000 0.289 46 I C 0.330 176.436 176.117 -0.019 0.000 1.021 46 I CA -0.104 61.172 61.300 -0.040 0.000 1.224 46 I CB 1.187 39.159 38.000 -0.048 0.000 1.376 46 I HN 0.648 nan 8.210 nan 0.000 0.470 47 T N 3.650 118.195 114.554 -0.014 0.000 2.669 47 T HA 0.692 5.027 4.350 -0.026 0.000 0.283 47 T C -0.493 174.205 174.700 -0.004 0.000 1.019 47 T CA -0.272 61.822 62.100 -0.010 0.000 1.039 47 T CB 1.973 70.835 68.868 -0.011 0.000 1.374 47 T HN 0.728 nan 8.240 nan 0.000 0.523 48 T N -0.494 114.059 114.554 -0.002 0.000 2.865 48 T HA 0.541 4.876 4.350 -0.026 0.000 0.294 48 T C 0.681 175.384 174.700 0.005 0.000 1.119 48 T CA -0.706 61.395 62.100 0.002 0.000 1.007 48 T CB 1.720 70.590 68.868 0.003 0.000 1.225 48 T HN 0.470 nan 8.240 nan 0.000 0.515 49 K N 0.499 120.903 120.400 0.007 0.000 2.032 49 K HA 0.008 4.312 4.320 -0.026 0.000 0.209 49 K C 2.106 178.711 176.600 0.008 0.000 1.048 49 K CA 1.592 57.883 56.287 0.008 0.000 0.927 49 K CB -0.263 32.242 32.500 0.008 0.000 0.712 49 K HN 0.632 nan 8.250 nan 0.000 0.441 50 R N -0.094 120.412 120.500 0.011 0.000 2.313 50 R HA 0.246 4.570 4.340 -0.026 0.000 0.199 50 R C 0.210 176.516 176.300 0.010 0.000 0.958 50 R CA 0.259 56.366 56.100 0.012 0.000 1.047 50 R CB 0.160 30.472 30.300 0.020 0.000 0.955 50 R HN 0.090 nan 8.270 nan 0.000 0.481 51 A N 1.286 124.111 122.820 0.009 0.000 2.407 51 A HA 0.235 4.539 4.320 -0.026 0.000 0.248 51 A C 0.070 177.660 177.584 0.011 0.000 1.082 51 A CA -0.452 51.590 52.037 0.009 0.000 0.785 51 A CB 0.245 19.247 19.000 0.002 0.000 1.020 51 A HN 0.203 nan 8.150 nan 0.000 0.489 52 L N 2.705 123.938 121.223 0.017 0.000 2.462 52 L HA 0.133 4.458 4.340 -0.026 0.000 0.272 52 L C 0.304 177.193 176.870 0.030 0.000 1.166 52 L CA 0.120 54.974 54.840 0.023 0.000 0.880 52 L CB 0.203 42.286 42.059 0.041 0.000 1.142 52 L HN 0.580 nan 8.230 nan 0.000 0.473 53 K N 4.167 124.583 120.400 0.027 0.000 2.164 53 K HA 0.511 4.815 4.320 -0.026 0.000 0.258 53 K C -2.330 174.292 176.600 0.036 0.000 0.951 53 K CA -2.015 54.288 56.287 0.027 0.000 0.844 53 K CB 1.333 33.846 32.500 0.022 0.000 1.099 53 K HN 0.205 nan 8.250 nan 0.000 0.435 54 P HA 0.059 nan 4.420 nan 0.000 0.270 54 P C -0.159 177.171 177.300 0.050 0.000 1.223 54 P CA -0.189 62.936 63.100 0.043 0.000 0.785 54 P CB 0.499 32.219 31.700 0.034 0.000 0.923 55 E N 1.416 121.652 120.200 0.060 0.000 2.404 55 E HA 0.122 4.456 4.350 -0.026 0.000 0.261 55 E C -1.906 174.745 176.600 0.085 0.000 1.074 55 E CA -1.353 55.085 56.400 0.064 0.000 0.917 55 E CB -0.887 28.852 29.700 0.066 0.000 0.965 55 E HN 0.337 nan 8.360 nan 0.000 0.433 56 P HA -0.038 nan 4.420 nan 0.000 0.264 56 P C -0.390 176.986 177.300 0.128 0.000 1.179 56 P CA 0.936 64.085 63.100 0.082 0.000 0.763 56 P CB 0.376 32.102 31.700 0.045 0.000 0.806 57 H N 3.189 122.275 119.070 0.026 0.000 3.029 57 H HA 0.160 4.698 4.556 -0.030 0.000 0.358 57 H C -2.039 173.307 175.328 0.029 0.000 1.129 57 H CA -1.707 54.359 56.048 0.029 0.000 1.230 57 H CB 2.227 32.011 29.762 0.036 0.000 1.827 57 H HN 0.194 nan 8.280 nan 0.000 0.530 58 P HA -0.113 nan 4.420 nan 0.000 0.218 58 P C 0.531 177.928 177.300 0.161 0.000 1.146 58 P CA 1.062 64.168 63.100 0.009 0.000 0.813 58 P CB 0.528 32.173 31.700 -0.091 0.000 0.778 59 N N -0.926 118.025 118.700 0.418 0.000 2.230 59 N HA 0.108 4.832 4.740 -0.026 0.000 0.202 59 N C 0.071 175.691 175.510 0.183 0.000 1.119 59 N CA -0.115 53.097 53.050 0.270 0.000 0.851 59 N CB 0.151 38.788 38.487 0.251 0.000 0.990 59 N HN 0.173 nan 8.380 nan 0.000 0.497 60 L N 0.674 122.012 121.223 0.191 0.000 2.322 60 L HA 0.481 4.805 4.340 -0.026 0.000 0.281 60 L C -0.519 176.407 176.870 0.094 0.000 1.014 60 L CA -0.272 54.635 54.840 0.111 0.000 0.815 60 L CB 1.615 43.733 42.059 0.098 0.000 1.247 60 L HN -0.197 nan 8.230 nan 0.000 0.421 61 S N 5.776 121.520 115.700 0.074 0.000 2.482 61 S HA 0.703 5.158 4.470 -0.026 0.000 0.303 61 S C -0.491 174.128 174.600 0.031 0.000 1.091 61 S CA -0.466 57.768 58.200 0.058 0.000 1.057 61 S CB 1.258 64.500 63.200 0.070 0.000 1.031 61 S HN 0.507 nan 8.310 nan 0.000 0.485 62 I N 2.530 123.115 120.570 0.024 0.000 2.474 62 I HA 0.557 4.711 4.170 -0.026 0.000 0.294 62 I C -0.218 175.901 176.117 0.004 0.000 1.005 62 I CA -0.782 60.524 61.300 0.010 0.000 1.113 62 I CB 1.881 39.890 38.000 0.015 0.000 1.289 62 I HN 0.410 nan 8.210 nan 0.000 0.436 63 R N 4.857 125.352 120.500 -0.008 0.000 2.439 63 R HA 0.377 4.701 4.340 -0.026 0.000 0.310 63 R C -1.007 175.287 176.300 -0.010 0.000 0.955 63 R CA -0.450 55.644 56.100 -0.010 0.000 0.853 63 R CB 1.369 31.657 30.300 -0.020 0.000 1.171 63 R HN 0.583 nan 8.270 nan 0.000 0.449 64 E N 4.631 124.828 120.200 -0.004 0.000 2.249 64 E HA 0.394 4.728 4.350 -0.026 0.000 0.280 64 E C -0.394 176.204 176.600 -0.003 0.000 1.016 64 E CA -0.672 55.726 56.400 -0.003 0.000 0.830 64 E CB 0.817 30.518 29.700 0.002 0.000 1.081 64 E HN 0.610 nan 8.360 nan 0.000 0.395 65 I N -0.230 120.339 120.570 -0.002 0.000 3.206 65 I HA 0.534 4.688 4.170 -0.026 0.000 0.313 65 I C 0.116 176.236 176.117 0.004 0.000 1.103 65 I CA -0.698 60.602 61.300 -0.001 0.000 0.985 65 I CB 2.275 40.273 38.000 -0.003 0.000 1.240 65 I HN 0.333 nan 8.210 nan 0.000 0.464 66 T N 0.652 115.210 114.554 0.007 0.000 3.205 66 T HA 0.192 4.527 4.350 -0.026 0.000 0.238 66 T C 0.347 175.055 174.700 0.014 0.000 0.974 66 T CA 0.447 62.554 62.100 0.011 0.000 1.246 66 T CB -0.148 68.727 68.868 0.011 0.000 1.007 66 T HN 0.849 nan 8.240 nan 0.000 0.414 67 N N 0.306 119.015 118.700 0.015 0.000 2.890 67 N HA 0.310 5.035 4.740 -0.026 0.000 0.317 67 N C 0.582 176.105 175.510 0.021 0.000 1.355 67 N CA -0.491 52.571 53.050 0.020 0.000 0.803 67 N CB -0.029 38.472 38.487 0.023 0.000 1.465 67 N HN -0.158 nan 8.380 nan 0.000 0.591 68 T N -0.673 113.896 114.554 0.025 0.000 2.867 68 T HA -0.083 4.251 4.350 -0.026 0.000 0.268 68 T C 1.412 176.129 174.700 0.027 0.000 1.057 68 T CA 1.246 63.362 62.100 0.027 0.000 1.136 68 T CB -0.205 68.677 68.868 0.024 0.000 0.874 68 T HN 0.591 nan 8.240 nan 0.000 0.466 69 K N 1.059 121.474 120.400 0.025 0.000 2.032 69 K HA -0.191 4.113 4.320 -0.026 0.000 0.209 69 K C 1.743 178.351 176.600 0.014 0.000 1.048 69 K CA 1.790 58.091 56.287 0.024 0.000 0.927 69 K CB -0.131 32.383 32.500 0.024 0.000 0.712 69 K HN 0.154 nan 8.250 nan 0.000 0.441 70 D N 0.882 121.288 120.400 0.010 0.000 2.123 70 D HA -0.193 4.432 4.640 -0.026 0.000 0.196 70 D C 1.876 178.169 176.300 -0.011 0.000 0.992 70 D CA 0.930 54.929 54.000 -0.002 0.000 0.833 70 D CB -0.252 40.549 40.800 0.001 0.000 0.954 70 D HN 0.184 nan 8.370 nan 0.000 0.455 71 L N 1.006 122.230 121.223 0.002 0.000 2.056 71 L HA -0.090 4.235 4.340 -0.026 0.000 0.207 71 L C 2.052 178.913 176.870 -0.016 0.000 1.078 71 L CA 1.258 56.097 54.840 -0.002 0.000 0.749 71 L CB -0.659 41.416 42.059 0.027 0.000 0.901 71 L HN 0.048 nan 8.230 nan 0.000 0.433 72 L N -0.287 120.944 121.223 0.014 0.000 1.990 72 L HA -0.267 4.057 4.340 -0.026 0.000 0.213 72 L C 2.532 179.365 176.870 -0.061 0.000 1.072 72 L CA 2.410 57.274 54.840 0.041 0.000 0.755 72 L CB -0.800 41.309 42.059 0.083 0.000 0.889 72 L HN 0.386 nan 8.230 nan 0.000 0.432 73 I N -0.078 120.458 120.570 -0.057 0.000 2.226 73 I HA -0.212 3.943 4.170 -0.026 0.000 0.245 73 I C 1.568 177.589 176.117 -0.160 0.000 1.100 73 I CA 0.490 61.731 61.300 -0.097 0.000 1.374 73 I CB -0.297 37.672 38.000 -0.052 0.000 1.057 73 I HN 0.304 nan 8.210 nan 0.000 0.413 77 E N 1.080 121.019 120.200 -0.434 0.000 2.028 77 E HA -0.107 4.227 4.350 -0.026 0.000 0.191 77 E C 1.747 178.244 176.600 -0.173 0.000 0.988 77 E CA 1.282 57.541 56.400 -0.236 0.000 0.799 77 E CB 0.197 29.809 29.700 -0.147 0.000 0.755 77 E HN 0.322 nan 8.360 nan 0.000 0.447 78 R N -0.265 120.142 120.500 -0.156 0.000 2.189 78 R HA 0.069 4.394 4.340 -0.026 0.000 0.203 78 R C 2.398 178.754 176.300 0.095 0.000 1.012 78 R CA 0.429 56.538 56.100 0.015 0.000 1.015 78 R CB 0.182 30.488 30.300 0.011 0.000 0.938 78 R HN 0.078 nan 8.270 nan 0.000 0.472 79 V N 1.668 121.557 119.914 -0.042 0.000 2.469 79 V HA -0.265 3.839 4.120 -0.026 0.000 0.251 79 V C 1.886 178.043 176.094 0.106 0.000 1.064 79 V CA 1.760 64.097 62.300 0.062 0.000 1.066 79 V CB -0.368 31.501 31.823 0.077 0.000 0.667 79 V HN 0.337 nan 8.190 nan 0.000 0.461 80 Q N -0.733 119.095 119.800 0.047 0.000 2.500 80 Q HA -0.154 4.170 4.340 -0.026 0.000 0.213 80 Q C 1.284 177.287 176.000 0.004 0.000 0.974 80 Q CA 1.110 56.933 55.803 0.034 0.000 0.918 80 Q CB -0.008 28.737 28.738 0.012 0.000 0.980 80 Q HN 0.612 nan 8.270 nan 0.000 0.505 81 D N -1.619 118.790 120.400 0.017 0.000 2.407 81 D HA 0.050 4.674 4.640 -0.026 0.000 0.208 81 D C -0.616 175.442 176.300 -0.404 0.000 1.083 81 D CA 0.340 54.244 54.000 -0.160 0.000 0.844 81 D CB 0.535 41.221 40.800 -0.189 0.000 0.967 81 D HN 0.114 nan 8.370 nan 0.000 0.506 82 Y N 0.197 120.490 120.300 -0.011 0.000 2.509 82 Y HA 0.292 4.848 4.550 0.011 0.000 0.341 82 Y C 1.133 177.030 175.900 -0.006 0.000 1.038 82 Y CA -0.697 57.404 58.100 0.001 0.000 1.089 82 Y CB 1.560 40.024 38.460 0.006 0.000 1.241 82 Y HN -0.388 nan 8.280 nan 0.000 0.468 83 Q N 0.363 120.242 119.800 0.132 0.000 2.378 83 Q HA 0.282 4.606 4.340 -0.026 0.000 0.216 83 Q C -0.848 175.192 176.000 0.067 0.000 0.892 83 Q CA 0.345 56.184 55.803 0.060 0.000 0.931 83 Q CB 0.948 29.732 28.738 0.077 0.000 1.086 83 Q HN 0.386 nan 8.270 nan 0.000 0.528 84 V N 0.866 120.861 119.914 0.135 0.000 2.808 84 V HA 0.436 4.540 4.120 -0.026 0.000 0.308 84 V C -1.586 174.574 176.094 0.109 0.000 1.099 84 V CA -1.079 61.294 62.300 0.122 0.000 0.920 84 V CB 2.273 34.188 31.823 0.153 0.000 1.014 84 V HN 0.022 nan 8.190 nan 0.000 0.425 85 L N 5.708 126.985 121.223 0.089 0.000 2.349 85 L HA 0.690 5.014 4.340 -0.026 0.000 0.278 85 L C -0.840 176.091 176.870 0.102 0.000 0.996 85 L CA 0.056 54.939 54.840 0.072 0.000 0.825 85 L CB 1.339 43.435 42.059 0.062 0.000 1.243 85 L HN 0.590 nan 8.230 nan 0.000 0.412 86 I N 5.323 125.956 120.570 0.106 0.000 2.371 86 I HA 0.243 4.397 4.170 -0.026 0.000 0.282 86 I C -0.315 175.930 176.117 0.212 0.000 1.031 86 I CA -0.359 61.035 61.300 0.156 0.000 1.180 86 I CB 0.551 38.631 38.000 0.133 0.000 1.336 86 I HN 0.609 nan 8.210 nan 0.000 0.467 87 H N 6.685 125.844 119.070 0.148 0.000 2.872 87 H HA 0.332 4.868 4.556 -0.034 0.000 0.273 87 H C -0.164 175.271 175.328 0.178 0.000 1.205 87 H CA -0.334 55.786 56.048 0.120 0.000 1.342 87 H CB 0.833 30.653 29.762 0.095 0.000 1.469 87 H HN 0.676 nan 8.280 nan 0.000 0.487 91 V N 2.275 122.188 119.914 -0.002 0.000 2.394 91 V HA 0.439 4.543 4.120 -0.026 0.000 0.282 91 V C 0.887 176.989 176.094 0.014 0.000 1.031 91 V CA -0.476 61.848 62.300 0.040 0.000 0.881 91 V CB 1.713 33.606 31.823 0.117 0.000 0.982 91 V HN 0.933 nan 8.190 nan 0.000 0.451 92 S N 3.390 119.095 115.700 0.010 0.000 2.563 92 S HA -0.023 4.432 4.470 -0.026 0.000 0.294 92 S C 0.879 175.464 174.600 -0.024 0.000 1.279 92 S CA -0.158 58.048 58.200 0.009 0.000 1.069 92 S CB 0.270 63.485 63.200 0.024 0.000 0.828 92 S HN 0.790 nan 8.310 nan 0.000 0.497 93 D N 0.882 121.259 120.400 -0.039 0.000 2.323 93 D HA 0.107 4.732 4.640 -0.026 0.000 0.209 93 D C -0.346 175.614 176.300 -0.566 0.000 0.973 93 D CA 1.052 54.901 54.000 -0.252 0.000 0.874 93 D CB 0.235 40.895 40.800 -0.234 0.000 0.930 93 D HN 0.554 nan 8.370 nan 0.000 0.521 94 Y N -1.174 119.137 120.300 0.019 0.000 2.553 94 Y HA 0.400 4.935 4.550 -0.025 0.000 0.347 94 Y C 0.134 176.050 175.900 0.026 0.000 1.019 94 Y CA -0.884 57.231 58.100 0.026 0.000 1.032 94 Y CB 2.378 40.852 38.460 0.023 0.000 1.284 94 Y HN -0.443 nan 8.280 nan 0.000 0.466 95 T N 3.302 117.969 114.554 0.188 0.000 2.893 95 T HA 0.516 4.850 4.350 -0.026 0.000 0.293 95 T C -3.000 171.780 174.700 0.134 0.000 1.027 95 T CA -2.474 59.702 62.100 0.125 0.000 0.988 95 T CB 1.320 70.236 68.868 0.081 0.000 1.043 95 T HN 0.185 nan 8.240 nan 0.000 0.461 96 P HA 0.122 nan 4.420 nan 0.000 0.266 96 P C -0.042 177.334 177.300 0.127 0.000 1.195 96 P CA -0.013 63.149 63.100 0.104 0.000 0.768 96 P CB 0.739 32.480 31.700 0.069 0.000 0.838 97 V N 2.108 122.126 119.914 0.173 0.000 2.996 97 V HA 0.206 4.310 4.120 -0.026 0.000 0.235 97 V C 0.156 176.410 176.094 0.267 0.000 1.205 97 V CA 0.806 63.222 62.300 0.194 0.000 1.225 97 V CB -0.310 31.633 31.823 0.200 0.000 0.995 97 V HN 0.505 nan 8.190 nan 0.000 0.484 101 G N 0.872 109.615 108.800 -0.093 0.000 2.476 101 G HA2 0.493 4.437 3.960 -0.026 0.000 0.269 101 G HA3 0.493 4.437 3.960 -0.026 0.000 0.269 101 G C 0.965 175.840 174.900 -0.041 0.000 1.195 101 G CA -0.329 44.737 45.100 -0.057 0.000 0.843 101 G HN 0.721 nan 8.290 nan 0.000 0.545 102 L N 0.642 121.842 121.223 -0.037 0.000 2.079 102 L HA -0.131 4.194 4.340 -0.026 0.000 0.210 102 L C 2.913 179.794 176.870 0.019 0.000 1.081 102 L CA 2.409 57.237 54.840 -0.021 0.000 0.752 102 L CB -0.366 41.679 42.059 -0.024 0.000 0.896 102 L HN 0.777 nan 8.230 nan 0.000 0.433 103 E N -0.506 119.708 120.200 0.024 0.000 2.058 103 E HA -0.329 4.006 4.350 -0.026 0.000 0.194 103 E C 1.960 178.609 176.600 0.082 0.000 0.997 103 E CA 1.711 58.138 56.400 0.045 0.000 0.801 103 E CB -0.821 28.901 29.700 0.035 0.000 0.746 103 E HN 0.749 nan 8.360 nan 0.000 0.450 104 E N 1.040 121.298 120.200 0.095 0.000 2.085 104 E HA -0.152 4.182 4.350 -0.026 0.000 0.194 104 E C 2.284 179.049 176.600 0.275 0.000 0.994 104 E CA 1.479 57.986 56.400 0.178 0.000 0.801 104 E CB 0.165 29.983 29.700 0.197 0.000 0.743 104 E HN 0.154 nan 8.360 nan 0.000 0.453 105 V N 1.009 121.025 119.914 0.170 0.000 2.343 105 V HA -0.271 3.833 4.120 -0.026 0.000 0.247 105 V C 2.392 178.631 176.094 0.242 0.000 1.051 105 V CA 1.967 64.410 62.300 0.238 0.000 1.036 105 V CB -0.603 31.294 31.823 0.124 0.000 0.654 105 V HN 0.300 nan 8.190 nan 0.000 0.451 106 Q N -0.174 119.713 119.800 0.145 0.000 2.181 106 Q HA -0.154 4.170 4.340 -0.026 0.000 0.205 106 Q C 2.239 178.305 176.000 0.110 0.000 0.980 106 Q CA 1.707 57.575 55.803 0.109 0.000 0.862 106 Q CB -0.333 28.447 28.738 0.069 0.000 0.905 106 Q HN 0.689 nan 8.270 nan 0.000 0.429 107 A N 0.259 123.155 122.820 0.126 0.000 2.169 107 A HA 0.027 4.331 4.320 -0.026 0.000 0.212 107 A C 1.133 178.772 177.584 0.093 0.000 1.153 107 A CA 0.066 52.162 52.037 0.097 0.000 0.756 107 A CB 0.115 19.171 19.000 0.092 0.000 0.813 107 A HN 0.194 nan 8.150 nan 0.000 0.471 108 S N 0.168 115.954 115.700 0.143 0.000 2.565 108 S HA 0.278 4.733 4.470 -0.026 0.000 0.276 108 S C 1.225 175.844 174.600 0.031 0.000 1.326 108 S CA 0.173 58.414 58.200 0.068 0.000 1.045 108 S CB 0.739 64.015 63.200 0.126 0.000 0.918 108 S HN 0.612 nan 8.310 nan 0.000 0.505 109 S N 2.832 118.514 115.700 -0.030 0.000 2.540 109 S HA 0.274 4.729 4.470 -0.026 0.000 0.218 109 S C 0.153 174.729 174.600 -0.040 0.000 0.977 109 S CA -0.505 57.681 58.200 -0.022 0.000 0.918 109 S CB -0.309 62.874 63.200 -0.029 0.000 0.806 109 S HN 0.691 nan 8.310 nan 0.000 0.496 110 N N 0.445 119.094 118.700 -0.083 0.000 2.752 110 N HA 0.254 4.979 4.740 -0.026 0.000 0.268 110 N C -0.262 175.153 175.510 -0.159 0.000 1.190 110 N CA -0.344 52.652 53.050 -0.090 0.000 0.897 110 N CB 0.896 39.320 38.487 -0.104 0.000 1.515 110 N HN -0.017 nan 8.380 nan 0.000 0.567 111 L N 2.999 124.202 121.223 -0.033 0.000 2.275 111 L HA 0.082 4.406 4.340 -0.026 0.000 0.215 111 L C 1.941 178.753 176.870 -0.096 0.000 1.119 111 L CA 1.323 56.191 54.840 0.047 0.000 0.790 111 L CB -0.290 41.933 42.059 0.273 0.000 0.919 111 L HN 0.563 nan 8.230 nan 0.000 0.443 112 K N -0.030 120.311 120.400 -0.099 0.000 2.280 112 K HA -0.214 4.091 4.320 -0.026 0.000 0.202 112 K C 1.801 178.266 176.600 -0.225 0.000 1.047 112 K CA 1.209 57.429 56.287 -0.111 0.000 0.942 112 K CB -0.098 32.365 32.500 -0.063 0.000 0.739 112 K HN 0.583 nan 8.250 nan 0.000 0.457 113 E N 0.672 120.650 120.200 -0.371 0.000 2.171 113 E HA -0.217 4.117 4.350 -0.026 0.000 0.197 113 E C 1.440 177.709 176.600 -0.552 0.000 0.997 113 E CA 1.250 57.362 56.400 -0.480 0.000 0.810 113 E CB -0.512 28.818 29.700 -0.617 0.000 0.738 113 E HN 0.359 nan 8.360 nan 0.000 0.467 114 F N 1.095 120.762 119.950 -0.472 0.000 2.502 114 F HA 0.060 4.572 4.527 -0.026 0.000 0.298 114 F C 1.989 177.476 175.800 -0.522 0.000 1.111 114 F CA 0.372 57.951 58.000 -0.701 0.000 1.445 114 F CB 0.030 38.373 39.000 -1.095 0.000 1.081 114 F HN -0.026 nan 8.300 nan 0.000 0.558 115 L N -0.598 120.514 121.223 -0.184 0.000 2.395 115 L HA -0.075 4.249 4.340 -0.026 0.000 0.218 115 L C 1.929 178.748 176.870 -0.085 0.000 1.130 115 L CA 1.019 55.816 54.840 -0.073 0.000 0.826 115 L CB -0.605 41.440 42.059 -0.023 0.000 0.941 115 L HN 0.159 nan 8.230 nan 0.000 0.451 116 S N -2.119 113.489 115.700 -0.154 0.000 2.568 116 S HA 0.216 4.670 4.470 -0.026 0.000 0.232 116 S C 0.492 174.995 174.600 -0.162 0.000 0.975 116 S CA -0.623 57.501 58.200 -0.126 0.000 0.949 116 S CB 0.176 63.304 63.200 -0.120 0.000 0.829 116 S HN 0.205 nan 8.310 nan 0.000 0.479 117 K N 0.960 121.205 120.400 -0.258 0.000 2.139 117 K HA 0.501 4.805 4.320 -0.026 0.000 0.243 117 K C -0.426 176.076 176.600 -0.163 0.000 0.983 117 K CA -0.820 55.270 56.287 -0.327 0.000 0.890 117 K CB 0.673 32.727 32.500 -0.744 0.000 1.090 117 K HN 0.130 nan 8.250 nan 0.000 0.445 118 Q N 1.028 120.750 119.800 -0.131 0.000 2.348 118 Q HA 0.213 4.538 4.340 -0.026 0.000 0.271 118 Q C 0.394 176.411 176.000 0.029 0.000 1.067 118 Q CA -0.627 55.129 55.803 -0.080 0.000 0.839 118 Q CB 1.414 29.974 28.738 -0.297 0.000 1.354 118 Q HN 0.497 nan 8.270 nan 0.000 0.447 119 N N 0.789 119.541 118.700 0.085 0.000 2.137 119 N HA -0.207 4.517 4.740 -0.026 0.000 0.190 119 N C 1.351 176.869 175.510 0.013 0.000 1.017 119 N CA 1.745 54.814 53.050 0.032 0.000 0.859 119 N CB -0.277 38.219 38.487 0.016 0.000 1.002 119 N HN 0.636 nan 8.380 nan 0.000 0.428 120 H N -0.659 118.479 119.070 0.114 0.000 2.545 120 H HA 0.079 4.619 4.556 -0.027 0.000 0.282 120 H C 1.228 176.620 175.328 0.106 0.000 1.020 120 H CA 0.924 57.023 56.048 0.084 0.000 1.243 120 H CB -0.444 29.356 29.762 0.064 0.000 1.377 120 H HN 0.327 nan 8.280 nan 0.000 0.581 121 Q N 0.396 120.189 119.800 -0.012 0.000 2.424 121 Q HA 0.304 4.628 4.340 -0.026 0.000 0.204 121 Q C 0.610 176.729 176.000 0.199 0.000 0.933 121 Q CA 0.227 56.102 55.803 0.121 0.000 0.929 121 Q CB 0.554 29.325 28.738 0.054 0.000 1.037 121 Q HN 0.559 nan 8.270 nan 0.000 0.511 122 A N 1.844 124.768 122.820 0.174 0.000 2.425 122 A HA 0.123 4.427 4.320 -0.026 0.000 0.249 122 A C -0.268 177.354 177.584 0.062 0.000 1.084 122 A CA -0.152 51.941 52.037 0.094 0.000 0.781 122 A CB 0.260 19.111 19.000 -0.248 0.000 1.019 122 A HN 0.101 nan 8.150 nan 0.000 0.490 123 K N 2.534 122.980 120.400 0.077 0.000 2.206 123 K HA 0.422 4.726 4.320 -0.026 0.000 0.268 123 K C -1.058 175.544 176.600 0.004 0.000 1.111 123 K CA 0.356 56.673 56.287 0.051 0.000 0.955 123 K CB -0.159 32.388 32.500 0.078 0.000 1.406 123 K HN 0.630 nan 8.250 nan 0.000 0.427 124 I N -0.706 119.855 120.570 -0.014 0.000 2.582 124 I HA 0.471 4.625 4.170 -0.026 0.000 0.292 124 I C -0.269 175.836 176.117 -0.019 0.000 1.066 124 I CA -0.853 60.426 61.300 -0.036 0.000 1.053 124 I CB 2.182 40.142 38.000 -0.067 0.000 1.241 124 I HN 0.359 nan 8.210 nan 0.000 0.421 125 S N 1.986 117.674 115.700 -0.019 0.000 2.607 125 S HA 0.399 4.853 4.470 -0.026 0.000 0.273 125 S C 0.604 175.194 174.600 -0.016 0.000 1.148 125 S CA -0.002 58.191 58.200 -0.012 0.000 0.833 125 S CB 1.573 64.771 63.200 -0.004 0.000 1.130 125 S HN 0.862 nan 8.310 nan 0.000 0.470 126 S N 0.316 116.008 115.700 -0.013 0.000 2.469 126 S HA -0.102 4.353 4.470 -0.026 0.000 0.238 126 S C 1.703 176.296 174.600 -0.012 0.000 0.998 126 S CA 1.465 59.657 58.200 -0.014 0.000 0.957 126 S CB -1.419 61.775 63.200 -0.010 0.000 0.764 126 S HN 1.180 nan 8.310 nan 0.000 0.514 127 T N -0.985 113.563 114.554 -0.009 0.000 3.023 127 T HA 0.031 4.365 4.350 -0.026 0.000 0.266 127 T C 0.152 174.846 174.700 -0.010 0.000 1.093 127 T CA 0.144 62.239 62.100 -0.008 0.000 1.129 127 T CB -0.664 68.202 68.868 -0.004 0.000 0.899 127 T HN 0.226 nan 8.240 nan 0.000 0.491 128 D N 2.646 123.037 120.400 -0.014 0.000 2.472 128 D HA 0.053 4.677 4.640 -0.026 0.000 0.248 128 D C 1.113 177.400 176.300 -0.021 0.000 1.174 128 D CA 0.070 54.059 54.000 -0.018 0.000 0.883 128 D CB 0.755 41.539 40.800 -0.027 0.000 1.149 128 D HN 0.205 nan 8.370 nan 0.000 0.488 129 E N 0.915 121.104 120.200 -0.019 0.000 2.208 129 E HA -0.017 4.317 4.350 -0.026 0.000 0.193 129 E C 0.006 176.589 176.600 -0.029 0.000 0.988 129 E CA 0.590 56.977 56.400 -0.021 0.000 0.828 129 E CB 0.511 30.201 29.700 -0.016 0.000 0.763 129 E HN 0.211 nan 8.360 nan 0.000 0.478 130 V N 1.557 121.451 119.914 -0.034 0.000 2.760 130 V HA 0.208 4.313 4.120 -0.026 0.000 0.309 130 V C -0.325 175.733 176.094 -0.060 0.000 1.077 130 V CA -0.853 61.418 62.300 -0.047 0.000 0.910 130 V CB 2.003 33.799 31.823 -0.045 0.000 1.008 130 V HN 0.062 nan 8.190 nan 0.000 0.424 131 Q N 3.116 122.870 119.800 -0.077 0.000 2.351 131 Q HA 0.919 5.243 4.340 -0.026 0.000 0.273 131 Q C -1.766 174.150 176.000 -0.141 0.000 1.077 131 Q CA -0.904 54.839 55.803 -0.101 0.000 0.843 131 Q CB 2.753 31.433 28.738 -0.096 0.000 1.367 131 Q HN 0.407 nan 8.270 nan 0.000 0.449 132 V N 2.236 122.040 119.914 -0.185 0.000 2.525 132 V HA 0.395 4.500 4.120 -0.026 0.000 0.299 132 V C -1.231 174.659 176.094 -0.340 0.000 1.034 132 V CA -0.773 61.351 62.300 -0.293 0.000 0.863 132 V CB 1.556 33.175 31.823 -0.340 0.000 0.999 132 V HN 0.766 nan 8.190 nan 0.000 0.423 133 L N 5.423 126.428 121.223 -0.364 0.000 2.313 133 L HA 0.730 5.054 4.340 -0.026 0.000 0.283 133 L C -1.092 175.559 176.870 -0.365 0.000 1.013 133 L CA 0.121 54.812 54.840 -0.248 0.000 0.816 133 L CB 1.115 43.091 42.059 -0.138 0.000 1.236 133 L HN 0.449 nan 8.230 nan 0.000 0.419 134 F N 5.665 125.609 119.950 -0.010 0.000 2.408 134 F HA 0.635 5.146 4.527 -0.027 0.000 0.344 134 F C -0.409 175.426 175.800 0.057 0.000 1.112 134 F CA -0.362 57.660 58.000 0.037 0.000 1.096 134 F CB 1.319 40.386 39.000 0.110 0.000 1.129 134 F HN 0.232 nan 8.300 nan 0.000 0.486 135 L N 3.515 124.851 121.223 0.188 0.000 2.381 135 L HA 0.522 4.846 4.340 -0.026 0.000 0.268 135 L C -0.447 176.579 176.870 0.261 0.000 0.997 135 L CA -0.838 54.113 54.840 0.186 0.000 0.818 135 L CB 2.108 44.240 42.059 0.122 0.000 1.310 135 L HN 0.560 nan 8.230 nan 0.000 0.416 136 K N 0.787 121.351 120.400 0.274 0.000 2.185 136 K HA 0.590 4.895 4.320 -0.026 0.000 0.240 136 K C -0.740 176.018 176.600 0.264 0.000 0.983 136 K CA -1.017 55.434 56.287 0.274 0.000 0.873 136 K CB 1.446 34.041 32.500 0.159 0.000 1.118 136 K HN 0.290 nan 8.250 nan 0.000 0.441 137 K N 1.694 122.162 120.400 0.114 0.000 2.489 137 K HA -0.013 4.291 4.320 -0.026 0.000 0.278 137 K C 0.075 176.614 176.600 -0.100 0.000 1.000 137 K CA 0.397 56.574 56.287 -0.183 0.000 1.012 137 K CB 0.344 32.745 32.500 -0.165 0.000 0.903 137 K HN 0.791 nan 8.250 nan 0.000 0.485 138 T N 0.786 115.246 114.554 -0.158 0.000 2.828 138 T HA 0.234 4.568 4.350 -0.026 0.000 0.290 138 T C -2.087 172.579 174.700 -0.057 0.000 1.019 138 T CA -1.645 60.414 62.100 -0.069 0.000 1.031 138 T CB 0.557 69.388 68.868 -0.062 0.000 1.001 138 T HN 0.368 nan 8.240 nan 0.000 0.531 139 P HA 0.200 nan 4.420 nan 0.000 0.271 139 P C -0.496 176.794 177.300 -0.018 0.000 1.218 139 P CA -0.512 62.582 63.100 -0.010 0.000 0.780 139 P CB 0.483 32.194 31.700 0.019 0.000 0.901 140 K N 1.987 122.370 120.400 -0.029 0.000 2.489 140 K HA 0.119 4.423 4.320 -0.026 0.000 0.278 140 K C 0.897 177.483 176.600 -0.023 0.000 1.000 140 K CA 0.371 56.633 56.287 -0.042 0.000 1.012 140 K CB 0.305 32.765 32.500 -0.067 0.000 0.903 140 K HN 0.432 nan 8.250 nan 0.000 0.485 141 I N 1.247 121.804 120.570 -0.020 0.000 3.685 141 I HA -0.074 4.080 4.170 -0.026 0.000 0.258 141 I C 1.347 177.447 176.117 -0.028 0.000 1.135 141 I CA -0.233 61.088 61.300 0.034 0.000 1.436 141 I CB -0.007 38.033 38.000 0.066 0.000 1.670 141 I HN 0.483 nan 8.210 nan 0.000 0.424 142 I N 1.834 122.367 120.570 -0.062 0.000 2.264 142 I HA -0.226 3.929 4.170 -0.026 0.000 0.248 142 I C 2.689 178.750 176.117 -0.094 0.000 1.111 142 I CA 1.991 63.238 61.300 -0.088 0.000 1.382 142 I CB -1.334 36.614 38.000 -0.086 0.000 1.060 142 I HN 0.339 nan 8.210 nan 0.000 0.418 143 S N 0.572 116.206 115.700 -0.109 0.000 2.507 143 S HA -0.034 4.421 4.470 -0.026 0.000 0.235 143 S C 1.794 176.252 174.600 -0.236 0.000 0.988 143 S CA 0.572 58.692 58.200 -0.135 0.000 0.944 143 S CB -0.619 62.516 63.200 -0.108 0.000 0.762 143 S HN 0.496 nan 8.310 nan 0.000 0.526 144 L N 0.532 121.525 121.223 -0.383 0.000 2.509 144 L HA 0.159 4.484 4.340 -0.026 0.000 0.222 144 L C 2.302 178.715 176.870 -0.762 0.000 1.123 144 L CA 0.052 54.429 54.840 -0.772 0.000 0.856 144 L CB -0.384 40.847 42.059 -1.380 0.000 0.985 144 L HN 0.198 nan 8.230 nan 0.000 0.456 145 V N 0.323 120.070 119.914 -0.278 0.000 2.287 145 V HA -0.283 3.821 4.120 -0.026 0.000 0.248 145 V C 2.457 178.569 176.094 0.030 0.000 1.053 145 V CA 1.666 64.015 62.300 0.082 0.000 1.027 145 V CB -0.416 31.468 31.823 0.102 0.000 0.646 145 V HN 0.421 nan 8.190 nan 0.000 0.447 146 K N -0.229 120.132 120.400 -0.065 0.000 2.365 146 K HA -0.073 4.231 4.320 -0.026 0.000 0.199 146 K C 1.930 178.483 176.600 -0.079 0.000 1.045 146 K CA 0.709 56.964 56.287 -0.054 0.000 0.962 146 K CB -0.169 32.296 32.500 -0.059 0.000 0.759 146 K HN 0.620 nan 8.250 nan 0.000 0.469 147 E N -0.223 119.871 120.200 -0.176 0.000 2.028 147 E HA -0.144 4.190 4.350 -0.026 0.000 0.191 147 E C 1.867 178.422 176.600 -0.075 0.000 0.988 147 E CA 0.743 57.026 56.400 -0.195 0.000 0.799 147 E CB -0.066 29.413 29.700 -0.368 0.000 0.755 147 E HN 0.339 nan 8.360 nan 0.000 0.447 148 W N 0.957 122.241 121.300 -0.028 0.000 2.342 148 W HA -0.049 4.604 4.660 -0.011 0.000 0.297 148 W C 1.200 177.704 176.519 -0.024 0.000 1.213 148 W CA 0.664 57.995 57.345 -0.023 0.000 1.251 148 W CB -0.430 29.017 29.460 -0.021 0.000 1.136 148 W HN 0.042 nan 8.180 nan 0.000 0.526 149 N N -1.121 117.699 118.700 0.199 0.000 2.653 149 N HA 0.185 4.910 4.740 -0.026 0.000 0.261 149 N C -2.348 173.174 175.510 0.020 0.000 1.216 149 N CA -1.770 51.334 53.050 0.091 0.000 0.784 149 N CB 1.358 39.897 38.487 0.087 0.000 1.327 149 N HN -0.333 nan 8.380 nan 0.000 0.539 150 P HA -0.075 nan 4.420 nan 0.000 0.219 150 P C 0.881 178.139 177.300 -0.071 0.000 1.146 150 P CA 1.499 64.578 63.100 -0.036 0.000 0.808 150 P CB 0.265 31.947 31.700 -0.030 0.000 0.779 151 T N -4.871 109.628 114.554 -0.091 0.000 3.086 151 T HA 0.168 4.502 4.350 -0.026 0.000 0.250 151 T C 0.707 175.223 174.700 -0.307 0.000 1.074 151 T CA -0.357 61.641 62.100 -0.170 0.000 0.988 151 T CB -0.665 68.121 68.868 -0.136 0.000 0.988 151 T HN -0.012 nan 8.240 nan 0.000 0.530 152 I N 2.778 123.222 120.570 -0.209 0.000 2.692 152 I HA 0.054 4.209 4.170 -0.026 0.000 0.284 152 I C -0.035 175.881 176.117 -0.336 0.000 1.159 152 I CA -0.412 60.750 61.300 -0.230 0.000 1.423 152 I CB 0.519 38.488 38.000 -0.052 0.000 1.380 152 I HN 0.276 nan 8.210 nan 0.000 0.580 153 H N 7.638 126.603 119.070 -0.175 0.000 2.782 153 H HA 0.210 4.749 4.556 -0.029 0.000 0.285 153 H C -0.562 174.723 175.328 -0.072 0.000 1.093 153 H CA -0.563 55.344 56.048 -0.235 0.000 1.410 153 H CB 1.085 30.439 29.762 -0.680 0.000 1.439 153 H HN 0.327 nan 8.280 nan 0.000 0.469 154 L N 5.828 127.093 121.223 0.070 0.000 2.264 154 L HA 0.385 4.709 4.340 -0.026 0.000 0.289 154 L C -0.709 176.201 176.870 0.066 0.000 1.044 154 L CA -0.281 54.597 54.840 0.063 0.000 0.807 154 L CB 0.324 42.404 42.059 0.035 0.000 1.192 154 L HN 0.433 nan 8.230 nan 0.000 0.425 155 I N 5.380 125.989 120.570 0.066 0.000 2.389 155 I HA 0.648 4.802 4.170 -0.026 0.000 0.288 155 I C 0.569 176.690 176.117 0.008 0.000 0.999 155 I CA -0.263 61.034 61.300 -0.005 0.000 1.129 155 I CB 1.690 39.676 38.000 -0.024 0.000 1.288 155 I HN 0.750 nan 8.210 nan 0.000 0.444 156 G N 4.658 113.415 108.800 -0.072 0.000 2.735 156 G HA2 0.789 4.733 3.960 -0.026 0.000 0.301 156 G HA3 0.789 4.733 3.960 -0.026 0.000 0.301 156 G C -1.408 173.354 174.900 -0.231 0.000 1.279 156 G CA -0.393 44.721 45.100 0.023 0.000 1.019 156 G HN 0.281 nan 8.290 nan 0.000 0.497 157 F N -0.985 118.919 119.950 -0.077 0.000 2.593 157 F HA 0.716 5.226 4.527 -0.028 0.000 0.320 157 F C 0.086 175.848 175.800 -0.065 0.000 1.060 157 F CA -0.834 57.106 58.000 -0.100 0.000 0.940 157 F CB 3.049 41.978 39.000 -0.119 0.000 1.268 157 F HN 0.348 nan 8.300 nan 0.000 0.475 158 K N 2.229 122.699 120.400 0.117 0.000 2.565 158 K HA 0.661 4.966 4.320 -0.026 0.000 0.249 158 K C -2.348 174.304 176.600 0.086 0.000 0.958 158 K CA -0.498 55.831 56.287 0.070 0.000 0.806 158 K CB 1.585 34.091 32.500 0.009 0.000 1.194 158 K HN 0.535 nan 8.250 nan 0.000 0.434 159 L N 6.158 127.426 121.223 0.075 0.000 2.343 159 L HA 0.585 4.909 4.340 -0.026 0.000 0.278 159 L C -1.742 175.162 176.870 0.055 0.000 0.996 159 L CA -0.306 54.579 54.840 0.074 0.000 0.831 159 L CB 0.806 42.905 42.059 0.067 0.000 1.232 159 L HN 0.740 nan 8.230 nan 0.000 0.413 160 L N 4.577 125.835 121.223 0.059 0.000 2.260 160 L HA 0.774 5.099 4.340 -0.026 0.000 0.265 160 L C -0.928 175.978 176.870 0.059 0.000 1.015 160 L CA -1.308 53.571 54.840 0.065 0.000 0.826 160 L CB 2.165 44.276 42.059 0.086 0.000 1.373 160 L HN 0.231 nan 8.230 nan 0.000 0.450 161 V N 0.025 119.975 119.914 0.061 0.000 2.482 161 V HA 0.263 4.368 4.120 -0.026 0.000 0.295 161 V C -0.753 175.366 176.094 0.042 0.000 1.026 161 V CA -0.413 61.914 62.300 0.044 0.000 0.856 161 V CB 1.272 33.116 31.823 0.036 0.000 1.001 161 V HN 0.826 nan 8.190 nan 0.000 0.424 162 D N 2.668 123.089 120.400 0.036 0.000 2.760 162 D HA -0.147 4.478 4.640 -0.026 0.000 0.244 162 D C -0.451 175.868 176.300 0.031 0.000 1.123 162 D CA 1.345 55.361 54.000 0.026 0.000 0.719 162 D CB -0.340 40.468 40.800 0.014 0.000 1.045 162 D HN 0.802 nan 8.370 nan 0.000 0.426 163 V N -1.851 118.097 119.914 0.056 0.000 3.074 163 V HA 0.886 4.991 4.120 -0.026 0.000 0.314 163 V C 0.955 177.094 176.094 0.076 0.000 1.117 163 V CA -0.152 62.194 62.300 0.077 0.000 1.014 163 V CB 1.762 33.710 31.823 0.209 0.000 1.057 163 V HN 0.325 nan 8.190 nan 0.000 0.438 164 T N -1.496 113.106 114.554 0.080 0.000 2.860 164 T HA 0.326 4.660 4.350 -0.026 0.000 0.299 164 T C 0.777 175.535 174.700 0.097 0.000 1.045 164 T CA 0.324 62.468 62.100 0.075 0.000 1.071 164 T CB 0.874 69.781 68.868 0.064 0.000 0.985 164 T HN 0.832 nan 8.240 nan 0.000 0.537 165 E N 0.600 120.841 120.200 0.068 0.000 2.150 165 E HA -0.145 4.190 4.350 -0.026 0.000 0.193 165 E C 1.454 178.090 176.600 0.059 0.000 0.985 165 E CA 1.069 57.505 56.400 0.060 0.000 0.814 165 E CB -0.037 29.691 29.700 0.047 0.000 0.752 165 E HN 0.649 nan 8.360 nan 0.000 0.466 166 D N -0.054 120.385 120.400 0.065 0.000 2.178 166 D HA -0.149 4.476 4.640 -0.026 0.000 0.202 166 D C 1.810 178.158 176.300 0.081 0.000 0.974 166 D CA 1.075 55.111 54.000 0.060 0.000 0.841 166 D CB -0.204 40.630 40.800 0.056 0.000 0.953 166 D HN 0.254 nan 8.370 nan 0.000 0.478 167 H N 0.173 119.252 119.070 0.015 0.000 2.363 167 H HA -0.035 4.506 4.556 -0.026 0.000 0.301 167 H C 1.933 177.270 175.328 0.016 0.000 1.074 167 H CA 0.848 56.905 56.048 0.015 0.000 1.354 167 H CB -0.299 29.472 29.762 0.015 0.000 1.397 167 H HN -0.011 nan 8.280 nan 0.000 0.516 168 L N -0.004 121.209 121.223 -0.018 0.000 2.012 168 L HA -0.138 4.186 4.340 -0.026 0.000 0.210 168 L C 2.370 179.192 176.870 -0.081 0.000 1.073 168 L CA 1.391 56.194 54.840 -0.062 0.000 0.748 168 L CB -0.904 41.168 42.059 0.022 0.000 0.891 168 L HN 0.263 nan 8.230 nan 0.000 0.431 169 V N -0.011 119.880 119.914 -0.038 0.000 2.295 169 V HA -0.308 3.797 4.120 -0.026 0.000 0.246 169 V C 2.428 178.488 176.094 -0.056 0.000 1.049 169 V CA 1.904 64.185 62.300 -0.032 0.000 1.024 169 V CB -0.805 31.016 31.823 -0.004 0.000 0.648 169 V HN 0.583 nan 8.190 nan 0.000 0.447 170 D N 0.422 120.780 120.400 -0.070 0.000 2.106 170 D HA -0.202 4.423 4.640 -0.026 0.000 0.191 170 D C 2.014 178.245 176.300 -0.115 0.000 0.997 170 D CA 1.802 55.757 54.000 -0.075 0.000 0.834 170 D CB -0.194 40.575 40.800 -0.051 0.000 0.956 170 D HN 0.283 nan 8.370 nan 0.000 0.448 171 I N 1.194 121.634 120.570 -0.217 0.000 2.226 171 I HA -0.181 3.974 4.170 -0.026 0.000 0.245 171 I C 2.667 178.723 176.117 -0.101 0.000 1.100 171 I CA 1.135 62.324 61.300 -0.186 0.000 1.374 171 I CB -1.664 36.167 38.000 -0.281 0.000 1.057 171 I HN 0.054 nan 8.210 nan 0.000 0.413 172 A N 0.884 123.649 122.820 -0.091 0.000 1.908 172 A HA -0.215 4.089 4.320 -0.026 0.000 0.218 172 A C 2.493 180.047 177.584 -0.051 0.000 1.181 172 A CA 1.484 53.483 52.037 -0.064 0.000 0.627 172 A CB -0.606 18.356 19.000 -0.063 0.000 0.818 172 A HN 0.333 nan 8.150 nan 0.000 0.445 173 R N -0.423 120.049 120.500 -0.047 0.000 2.092 173 R HA -0.085 4.239 4.340 -0.026 0.000 0.231 173 R C 2.183 178.466 176.300 -0.029 0.000 1.119 173 R CA 1.495 57.576 56.100 -0.032 0.000 0.970 173 R CB -0.240 30.046 30.300 -0.024 0.000 0.864 173 R HN 0.521 nan 8.270 nan 0.000 0.440 174 K N -0.087 120.293 120.400 -0.034 0.000 2.057 174 K HA -0.129 4.176 4.320 -0.026 0.000 0.207 174 K C 2.256 178.842 176.600 -0.024 0.000 1.049 174 K CA 1.590 57.861 56.287 -0.026 0.000 0.931 174 K CB -0.207 32.276 32.500 -0.029 0.000 0.714 174 K HN 0.016 nan 8.250 nan 0.000 0.440 175 S N 1.012 116.696 115.700 -0.027 0.000 2.368 175 S HA -0.076 4.378 4.470 -0.026 0.000 0.224 175 S C 1.932 176.520 174.600 -0.020 0.000 1.029 175 S CA 0.610 58.798 58.200 -0.020 0.000 0.988 175 S CB -0.153 63.036 63.200 -0.019 0.000 0.838 175 S HN 0.184 nan 8.310 nan 0.000 0.462 176 L N 0.598 121.806 121.223 -0.025 0.000 2.013 176 L HA -0.153 4.172 4.340 -0.026 0.000 0.212 176 L C 2.373 179.233 176.870 -0.016 0.000 1.073 176 L CA 1.683 56.511 54.840 -0.021 0.000 0.753 176 L CB -0.891 41.156 42.059 -0.021 0.000 0.890 176 L HN 0.393 nan 8.230 nan 0.000 0.432 177 I N -0.145 120.415 120.570 -0.017 0.000 2.202 177 I HA -0.253 3.901 4.170 -0.026 0.000 0.242 177 I C 2.556 178.660 176.117 -0.022 0.000 1.091 177 I CA 1.291 62.581 61.300 -0.017 0.000 1.368 177 I CB -0.533 37.458 38.000 -0.015 0.000 1.058 177 I HN 0.150 nan 8.210 nan 0.000 0.410 178 K N 0.238 120.624 120.400 -0.023 0.000 2.147 178 K HA -0.139 4.166 4.320 -0.026 0.000 0.205 178 K C 1.171 177.749 176.600 -0.036 0.000 1.049 178 K CA 1.310 57.581 56.287 -0.028 0.000 0.936 178 K CB 0.050 32.536 32.500 -0.024 0.000 0.722 178 K HN 0.337 nan 8.250 nan 0.000 0.446 179 N N 0.673 119.355 118.700 -0.030 0.000 2.205 179 N HA -0.000 4.724 4.740 -0.026 0.000 0.201 179 N C -0.628 174.862 175.510 -0.034 0.000 1.128 179 N CA 0.157 53.186 53.050 -0.034 0.000 0.867 179 N CB 0.867 39.343 38.487 -0.017 0.000 0.996 179 N HN 0.160 nan 8.380 nan 0.000 0.503 180 Q N -0.210 119.573 119.800 -0.029 0.000 2.435 180 Q HA -0.196 4.128 4.340 -0.026 0.000 0.286 180 Q C -0.186 175.809 176.000 -0.009 0.000 1.229 180 Q CA 0.433 56.223 55.803 -0.021 0.000 0.884 180 Q CB -1.769 26.950 28.738 -0.032 0.000 1.245 180 Q HN 0.377 nan 8.270 nan 0.000 0.488 181 A N 1.214 124.031 122.820 -0.005 0.000 2.351 181 A HA 0.285 4.589 4.320 -0.026 0.000 0.257 181 A C 0.916 178.510 177.584 0.017 0.000 1.087 181 A CA 0.213 52.253 52.037 0.006 0.000 0.798 181 A CB 0.389 19.388 19.000 -0.003 0.000 1.033 181 A HN 0.392 nan 8.150 nan 0.000 0.488 182 D N -0.424 120.002 120.400 0.043 0.000 2.379 182 D HA 0.271 4.895 4.640 -0.026 0.000 0.208 182 D C -0.173 176.155 176.300 0.046 0.000 1.065 182 D CA 0.085 54.125 54.000 0.067 0.000 0.848 182 D CB 0.131 41.012 40.800 0.134 0.000 0.949 182 D HN 0.297 nan 8.370 nan 0.000 0.509 183 L N 0.232 121.455 121.223 -0.001 0.000 2.565 183 L HA 0.445 4.770 4.340 -0.026 0.000 0.261 183 L C -2.234 174.541 176.870 -0.158 0.000 0.932 183 L CA -0.795 54.003 54.840 -0.069 0.000 0.878 183 L CB 2.049 44.064 42.059 -0.073 0.000 1.333 183 L HN -0.158 nan 8.230 nan 0.000 0.409 184 I N 5.917 126.371 120.570 -0.195 0.000 2.418 184 I HA 0.404 4.559 4.170 -0.026 0.000 0.287 184 I C -0.262 175.615 176.117 -0.399 0.000 1.008 184 I CA -0.400 60.740 61.300 -0.266 0.000 1.104 184 I CB 1.803 39.717 38.000 -0.143 0.000 1.264 184 I HN 0.572 nan 8.210 nan 0.000 0.438 185 I N 5.668 125.827 120.570 -0.685 0.000 2.291 185 I HA 0.349 4.503 4.170 -0.026 0.000 0.292 185 I C 0.633 176.554 176.117 -0.327 0.000 1.064 185 I CA -0.222 60.625 61.300 -0.755 0.000 1.269 185 I CB 1.028 38.210 38.000 -1.364 0.000 1.418 185 I HN 0.607 nan 8.210 nan 0.000 0.485 186 A N 6.671 129.409 122.820 -0.138 0.000 2.306 186 A HA 0.725 5.029 4.320 -0.026 0.000 0.314 186 A C -0.394 177.232 177.584 0.071 0.000 1.164 186 A CA -0.482 51.548 52.037 -0.013 0.000 0.822 186 A CB 0.596 19.585 19.000 -0.019 0.000 1.130 186 A HN 0.914 nan 8.150 nan 0.000 0.496 187 N N 0.548 119.315 118.700 0.111 0.000 2.591 187 N HA 0.488 5.212 4.740 -0.026 0.000 0.263 187 N C -2.142 173.426 175.510 0.097 0.000 1.308 187 N CA -0.834 52.303 53.050 0.145 0.000 0.837 187 N CB 1.829 40.484 38.487 0.280 0.000 1.548 187 N HN 0.371 nan 8.380 nan 0.000 0.493 188 D N 1.024 121.465 120.400 0.069 0.000 2.391 188 D HA 0.178 4.803 4.640 -0.026 0.000 0.245 188 D C 0.533 176.836 176.300 0.005 0.000 1.069 188 D CA -0.678 53.348 54.000 0.043 0.000 0.831 188 D CB 2.090 42.916 40.800 0.044 0.000 1.204 188 D HN 0.585 nan 8.370 nan 0.000 0.503 189 L N 3.957 125.184 121.223 0.006 0.000 2.129 189 L HA -0.175 4.149 4.340 -0.026 0.000 0.212 189 L C 2.183 179.034 176.870 -0.032 0.000 1.087 189 L CA 2.550 57.379 54.840 -0.017 0.000 0.757 189 L CB -0.734 41.330 42.059 0.008 0.000 0.896 189 L HN 0.676 nan 8.230 nan 0.000 0.434 190 T N -4.197 110.350 114.554 -0.013 0.000 3.160 190 T HA -0.027 4.308 4.350 -0.026 0.000 0.257 190 T C 1.255 175.944 174.700 -0.019 0.000 1.147 190 T CA 0.380 62.474 62.100 -0.012 0.000 1.064 190 T CB -0.175 68.694 68.868 0.002 0.000 0.949 190 T HN 0.377 nan 8.240 nan 0.000 0.526 191 Q N 0.488 120.270 119.800 -0.031 0.000 2.175 191 Q HA 0.464 4.788 4.340 -0.026 0.000 0.225 191 Q C -0.290 175.661 176.000 -0.081 0.000 0.837 191 Q CA -0.059 55.727 55.803 -0.028 0.000 1.032 191 Q CB 0.653 29.394 28.738 0.006 0.000 1.137 191 Q HN 0.615 nan 8.270 nan 0.000 0.483 192 I N 1.011 121.499 120.570 -0.137 0.000 2.441 192 I HA 0.350 4.504 4.170 -0.026 0.000 0.295 192 I C 0.388 176.448 176.117 -0.096 0.000 0.994 192 I CA -0.491 60.672 61.300 -0.228 0.000 1.144 192 I CB 1.831 39.598 38.000 -0.388 0.000 1.314 192 I HN -0.019 nan 8.210 nan 0.000 0.445 193 S N 3.919 119.589 115.700 -0.049 0.000 2.880 193 S HA 0.652 5.106 4.470 -0.026 0.000 0.308 193 S C 0.594 175.207 174.600 0.023 0.000 1.195 193 S CA -0.035 58.159 58.200 -0.009 0.000 0.866 193 S CB 1.254 64.454 63.200 0.001 0.000 1.254 193 S HN 0.590 nan 8.310 nan 0.000 0.571 194 A N 0.229 123.065 122.820 0.026 0.000 2.015 194 A HA 0.101 4.406 4.320 -0.026 0.000 0.219 194 A C 1.232 178.851 177.584 0.060 0.000 1.163 194 A CA 1.573 53.636 52.037 0.042 0.000 0.646 194 A CB -0.730 18.285 19.000 0.026 0.000 0.806 194 A HN 0.780 nan 8.150 nan 0.000 0.448 195 D N -1.693 118.738 120.400 0.050 0.000 2.474 195 D HA 0.115 4.740 4.640 -0.026 0.000 0.213 195 D C -0.008 176.329 176.300 0.062 0.000 1.120 195 D CA 0.216 54.248 54.000 0.053 0.000 0.836 195 D CB 0.466 41.288 40.800 0.037 0.000 1.019 195 D HN 0.371 nan 8.370 nan 0.000 0.507 196 Q N 0.184 120.024 119.800 0.067 0.000 2.451 196 Q HA 0.301 4.625 4.340 -0.026 0.000 0.281 196 Q C -1.044 175.031 176.000 0.125 0.000 1.099 196 Q CA -0.464 55.388 55.803 0.082 0.000 0.806 196 Q CB 2.922 31.692 28.738 0.052 0.000 1.419 196 Q HN 0.119 nan 8.270 nan 0.000 0.427 197 H N 1.186 120.282 119.070 0.044 0.000 2.941 197 H HA 0.206 4.747 4.556 -0.025 0.000 0.291 197 H C -1.196 174.171 175.328 0.065 0.000 1.361 197 H CA -0.437 55.644 56.048 0.055 0.000 1.606 197 H CB 0.713 30.510 29.762 0.057 0.000 1.848 197 H HN 0.503 nan 8.280 nan 0.000 0.601 198 R N 2.634 123.262 120.500 0.213 0.000 2.489 198 R HA 0.574 4.898 4.340 -0.026 0.000 0.287 198 R C -1.097 175.359 176.300 0.261 0.000 1.053 198 R CA 0.417 56.626 56.100 0.181 0.000 1.036 198 R CB 0.212 30.572 30.300 0.101 0.000 0.966 198 R HN 0.577 nan 8.270 nan 0.000 0.432 199 A N 4.861 127.813 122.820 0.221 0.000 2.572 199 A HA 0.634 4.938 4.320 -0.026 0.000 0.295 199 A C -1.317 176.394 177.584 0.212 0.000 1.072 199 A CA -0.863 51.309 52.037 0.225 0.000 0.691 199 A CB 1.253 20.402 19.000 0.248 0.000 1.291 199 A HN 0.664 nan 8.150 nan 0.000 0.404 200 I N 1.019 121.696 120.570 0.178 0.000 2.418 200 I HA 0.354 4.508 4.170 -0.026 0.000 0.287 200 I C -1.289 174.945 176.117 0.195 0.000 1.008 200 I CA -0.303 61.102 61.300 0.175 0.000 1.104 200 I CB 1.554 39.608 38.000 0.089 0.000 1.264 200 I HN 0.498 nan 8.210 nan 0.000 0.438 201 F N 6.182 126.095 119.950 -0.062 0.000 2.439 201 F HA 0.238 4.749 4.527 -0.026 0.000 0.356 201 F C 0.323 176.081 175.800 -0.071 0.000 1.161 201 F CA -0.449 57.497 58.000 -0.091 0.000 1.151 201 F CB 0.711 39.657 39.000 -0.091 0.000 1.222 201 F HN 0.065 nan 8.300 nan 0.000 0.558 202 V N 4.781 124.700 119.914 0.008 0.000 2.364 202 V HA 0.282 4.386 4.120 -0.026 0.000 0.272 202 V C 0.115 176.202 176.094 -0.012 0.000 1.036 202 V CA -0.624 61.674 62.300 -0.004 0.000 0.880 202 V CB 0.810 32.612 31.823 -0.034 0.000 0.991 202 V HN 0.656 nan 8.190 nan 0.000 0.460 203 E N 2.666 122.873 120.200 0.012 0.000 2.334 203 E HA 0.381 4.715 4.350 -0.026 0.000 0.256 203 E C 0.616 177.220 176.600 0.006 0.000 0.958 203 E CA -0.896 55.510 56.400 0.011 0.000 0.821 203 E CB 1.749 31.464 29.700 0.025 0.000 1.269 203 E HN 0.484 nan 8.360 nan 0.000 0.413 204 K N 0.366 120.771 120.400 0.009 0.000 2.044 204 K HA -0.145 4.159 4.320 -0.026 0.000 0.210 204 K C 0.771 177.374 176.600 0.006 0.000 1.049 204 K CA 1.789 58.080 56.287 0.006 0.000 0.927 204 K CB 0.128 32.634 32.500 0.010 0.000 0.713 204 K HN 0.259 nan 8.250 nan 0.000 0.443 205 N N -0.374 118.331 118.700 0.008 0.000 2.194 205 N HA 0.060 4.785 4.740 -0.026 0.000 0.231 205 N C -1.003 174.511 175.510 0.007 0.000 1.247 205 N CA 0.023 53.077 53.050 0.007 0.000 0.884 205 N CB 1.403 39.894 38.487 0.007 0.000 1.146 205 N HN 0.244 nan 8.380 nan 0.000 0.516 206 Q N 0.435 120.240 119.800 0.009 0.000 2.456 206 Q HA 0.579 4.903 4.340 -0.026 0.000 0.284 206 Q C -1.636 174.375 176.000 0.017 0.000 1.061 206 Q CA -0.566 55.242 55.803 0.009 0.000 0.799 206 Q CB 2.154 30.897 28.738 0.007 0.000 1.445 206 Q HN 0.022 nan 8.270 nan 0.000 0.411 207 L N 1.375 122.607 121.223 0.017 0.000 2.371 207 L HA 0.610 4.935 4.340 -0.026 0.000 0.262 207 L C -1.083 175.798 176.870 0.018 0.000 1.006 207 L CA -0.772 54.086 54.840 0.030 0.000 0.818 207 L CB 2.602 44.676 42.059 0.025 0.000 1.354 207 L HN 0.617 nan 8.230 nan 0.000 0.415 208 Q N 1.015 120.836 119.800 0.035 0.000 2.284 208 Q HA 0.427 4.751 4.340 -0.026 0.000 0.269 208 Q C -1.196 174.790 176.000 -0.025 0.000 1.026 208 Q CA -0.654 55.128 55.803 -0.035 0.000 0.831 208 Q CB 3.249 31.910 28.738 -0.127 0.000 1.322 208 Q HN 0.751 nan 8.270 nan 0.000 0.419 209 T N -1.491 113.037 114.554 -0.044 0.000 2.925 209 T HA 0.833 5.167 4.350 -0.026 0.000 0.285 209 T C 0.054 174.720 174.700 -0.058 0.000 1.021 209 T CA -0.642 61.456 62.100 -0.004 0.000 1.042 209 T CB 1.459 70.338 68.868 0.018 0.000 1.037 209 T HN 0.434 nan 8.240 nan 0.000 0.481 210 V N -0.023 119.890 119.914 -0.002 0.000 3.130 210 V HA 0.627 4.731 4.120 -0.026 0.000 0.310 210 V C -0.237 175.886 176.094 0.049 0.000 1.158 210 V CA -0.968 61.321 62.300 -0.018 0.000 1.029 210 V CB 2.051 33.839 31.823 -0.058 0.000 1.057 210 V HN 0.772 nan 8.190 nan 0.000 0.436 211 Q N 0.671 120.495 119.800 0.040 0.000 2.316 211 Q HA 0.286 4.610 4.340 -0.026 0.000 0.235 211 Q C 0.678 176.733 176.000 0.090 0.000 0.863 211 Q CA 1.090 56.930 55.803 0.062 0.000 0.939 211 Q CB 1.306 30.065 28.738 0.036 0.000 1.108 211 Q HN 1.110 nan 8.270 nan 0.000 0.522 212 T N -3.904 110.697 114.554 0.078 0.000 2.864 212 T HA 0.453 4.788 4.350 -0.026 0.000 0.299 212 T C 0.661 175.389 174.700 0.047 0.000 1.166 212 T CA -0.729 61.422 62.100 0.086 0.000 1.007 212 T CB 2.056 70.955 68.868 0.051 0.000 1.219 212 T HN -0.200 nan 8.240 nan 0.000 0.506 213 K N 0.227 120.645 120.400 0.031 0.000 2.063 213 K HA -0.131 4.173 4.320 -0.026 0.000 0.208 213 K C 1.883 178.454 176.600 -0.048 0.000 1.048 213 K CA 1.829 58.073 56.287 -0.072 0.000 0.928 213 K CB -0.141 32.303 32.500 -0.094 0.000 0.713 213 K HN 0.619 nan 8.250 nan 0.000 0.442 214 E N 0.850 121.038 120.200 -0.020 0.000 2.077 214 E HA -0.166 4.168 4.350 -0.026 0.000 0.193 214 E C 1.742 178.337 176.600 -0.009 0.000 0.989 214 E CA 1.194 57.586 56.400 -0.014 0.000 0.800 214 E CB -0.005 29.693 29.700 -0.002 0.000 0.746 214 E HN 0.299 nan 8.360 nan 0.000 0.452 215 E N 0.024 120.220 120.200 -0.008 0.000 2.106 215 E HA -0.138 4.197 4.350 -0.026 0.000 0.192 215 E C 2.007 178.594 176.600 -0.021 0.000 0.984 215 E CA 0.694 57.077 56.400 -0.028 0.000 0.806 215 E CB -0.101 29.580 29.700 -0.033 0.000 0.750 215 E HN 0.257 nan 8.360 nan 0.000 0.458 216 I N 1.026 121.620 120.570 0.041 0.000 2.127 216 I HA -0.320 3.835 4.170 -0.026 0.000 0.241 216 I C 2.569 178.794 176.117 0.180 0.000 1.075 216 I CA 1.191 62.602 61.300 0.185 0.000 1.334 216 I CB -0.389 37.690 38.000 0.132 0.000 1.040 216 I HN 0.102 nan 8.210 nan 0.000 0.405 217 A N 0.175 123.039 122.820 0.073 0.000 1.883 217 A HA -0.220 4.084 4.320 -0.026 0.000 0.217 217 A C 2.280 179.888 177.584 0.040 0.000 1.186 217 A CA 1.679 53.748 52.037 0.054 0.000 0.624 217 A CB -0.496 18.510 19.000 0.011 0.000 0.822 217 A HN 0.378 nan 8.150 nan 0.000 0.444 218 E N -0.710 119.496 120.200 0.010 0.000 2.106 218 E HA -0.135 4.199 4.350 -0.026 0.000 0.192 218 E C 1.985 178.562 176.600 -0.038 0.000 0.984 218 E CA 1.000 57.394 56.400 -0.011 0.000 0.806 218 E CB -0.379 29.306 29.700 -0.024 0.000 0.750 218 E HN 0.495 nan 8.360 nan 0.000 0.458 219 L N 0.919 122.094 121.223 -0.081 0.000 2.046 219 L HA -0.120 4.204 4.340 -0.026 0.000 0.208 219 L C 2.281 179.136 176.870 -0.025 0.000 1.077 219 L CA 1.323 56.057 54.840 -0.176 0.000 0.747 219 L CB -0.619 41.116 42.059 -0.540 0.000 0.896 219 L HN 0.074 nan 8.230 nan 0.000 0.432 220 L N -1.347 119.966 121.223 0.151 0.000 2.042 220 L HA -0.241 4.083 4.340 -0.026 0.000 0.210 220 L C 2.478 179.356 176.870 0.014 0.000 1.076 220 L CA 1.165 56.097 54.840 0.153 0.000 0.749 220 L CB -0.570 41.577 42.059 0.146 0.000 0.893 220 L HN 0.370 nan 8.230 nan 0.000 0.432 221 L N -0.052 121.173 121.223 0.004 0.000 2.012 221 L HA -0.252 4.072 4.340 -0.026 0.000 0.210 221 L C 2.347 179.197 176.870 -0.032 0.000 1.073 221 L CA 1.847 56.682 54.840 -0.008 0.000 0.748 221 L CB -0.491 41.589 42.059 0.034 0.000 0.891 221 L HN 0.227 nan 8.230 nan 0.000 0.431 222 E N -0.527 119.640 120.200 -0.056 0.000 2.058 222 E HA -0.264 4.071 4.350 -0.026 0.000 0.194 222 E C 2.168 178.665 176.600 -0.171 0.000 0.997 222 E CA 1.672 58.014 56.400 -0.097 0.000 0.801 222 E CB -0.133 29.503 29.700 -0.107 0.000 0.746 222 E HN 0.513 nan 8.360 nan 0.000 0.450 223 K N 0.294 120.579 120.400 -0.192 0.000 2.097 223 K HA -0.089 4.215 4.320 -0.026 0.000 0.205 223 K C 2.140 178.362 176.600 -0.629 0.000 1.050 223 K CA 0.902 56.982 56.287 -0.345 0.000 0.938 223 K CB -0.042 32.327 32.500 -0.218 0.000 0.718 223 K HN 0.130 nan 8.250 nan 0.000 0.442 224 I N 1.260 121.603 120.570 -0.377 0.000 2.286 224 I HA -0.264 3.891 4.170 -0.026 0.000 0.245 224 I C 2.280 178.307 176.117 -0.151 0.000 1.104 224 I CA 1.220 62.370 61.300 -0.250 0.000 1.397 224 I CB -0.148 37.804 38.000 -0.080 0.000 1.072 224 I HN 0.187 nan 8.210 nan 0.000 0.417 225 Q N 0.500 120.217 119.800 -0.137 0.000 2.226 225 Q HA -0.169 4.155 4.340 -0.026 0.000 0.204 225 Q C 2.277 177.975 176.000 -0.504 0.000 0.975 225 Q CA 1.522 57.175 55.803 -0.250 0.000 0.866 225 Q CB -0.223 28.481 28.738 -0.057 0.000 0.915 225 Q HN 0.574 nan 8.270 nan 0.000 0.440 226 A N -0.438 122.155 122.820 -0.379 0.000 2.167 226 A HA -0.097 4.207 4.320 -0.026 0.000 0.214 226 A C 1.376 178.815 177.584 -0.242 0.000 1.151 226 A CA 0.533 52.381 52.037 -0.314 0.000 0.735 226 A CB -0.460 18.359 19.000 -0.301 0.000 0.802 226 A HN 0.422 nan 8.150 nan 0.000 0.467 227 Y N -0.119 120.056 120.300 -0.208 0.000 2.263 227 Y HA -0.077 4.456 4.550 -0.028 0.000 0.292 227 Y C 1.583 177.496 175.900 0.021 0.000 1.130 227 Y CA 0.802 58.825 58.100 -0.128 0.000 1.179 227 Y CB -0.095 38.280 38.460 -0.142 0.000 0.998 227 Y HN 0.753 nan 8.280 nan 0.000 0.532 228 H N 0.000 119.190 119.070 0.200 0.000 2.539 228 H HA 0.000 4.541 4.556 -0.025 0.000 0.296 228 H CA 0.000 56.138 56.048 0.150 0.000 1.023 228 H CB 0.000 29.862 29.762 0.167 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496